(1R,9S)-5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 764340
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)c1c2c(C[C@H]3N([C@@H]2CC3)C)nc(c1C#N)N
• InChI: InChI=1S/C21H24N4O2/c1-25-14-5-6-17(25)20-16(9-14)24-21(23)15(10-22)19(20)12-4-7-18(27-3)13(8-12)11-26-2/h4,7-8,14,17H,5-6,9,11H2,1-3H3,(H2,23,24)/t14-,17+/m0/s1
• InChIKey: WUXBYURXNZNTBC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[4-methoxy-3-(methoxymethyl)phenyl]-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 极化性: 41.2796 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.52013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4488036
• LogD (pH = 7.4): 1.3223931
• Log P: 2.2789724
• 摩尔折射率: 105.959 cm^3

Provided by Chembridge

• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.38